Geometry & MOs

Info

ID:	172920
PubChem CID:	75573093
Reduced:	ClN3O4C20H22 (1)
Stoich.:	AB3C4D20E22 (1)
Weight, g/mol:	376.06606
ΔH_f, kcal/mol:	-50.94
Dipole, Da:	5.26
IP(EA), eV:	-8.74(-1.47)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

1-(4-bromophenyl)-3,5-dimethyl-4-(3-nitrophenyl)pyrazolidin-1-ium

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(C=CC(=C1)N2C(C(C(N2)C)C3=CC(=CC=C3)[N+](=O)[O-])C)Cl

DOS

IR

Vibrations